2-[bis(2-methylpropyl)amino]-1-[4-[2-[[4-[[1-[2-[2-[2-[2-[2-[3-[[2-[[(4-tert-butylcyclohexyl)-methylamino]methyl]quinazolin-4-yl]amino]propyl-methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]phenyl]methoxy]-2-(2,4-dichlorophenyl)ethyl]piperazin-1-yl]ethanone

C66H101Cl2N11O7 — CID 171638234

IUPAC2-[bis(2-methylpropyl)amino]-1-[4-[2-[[4-[[1-[2-[2-[2-[2-[2-[3-[[2-[[(4-tert-butylcyclohexyl)-methylamino]methyl]quinazolin-4-yl]amino]propyl-methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]phenyl]methoxy]-2-(2,4-dichlorophenyl)ethyl]piperazin-1-yl]ethanone
SMILESCC(C)CN(CC(=O)N1CCN(CC(OCc2ccc(OCc3cn(CCOCCOCCOCCOCCN(C)CCCNc4nc(CN(C)C5CCC(C(C)(C)C)CC5)nc5ccccc45)nn3)cc2)c2ccc(Cl)cc2Cl)CC1)CC(C)C
InChIInChI=1S/C66H101Cl2N11O7/c1-50(2)42-77(43-51(3)4)47-64(80)78-29-27-76(28-30-78)45-62(58-24-19-54(67)41-60(58)68)86-48-52-15-22-57(23-16-52)85-49-55-44-79(73-72-55)32-34-82-36-38-84-40-39-83-37-35-81-33-31-74(8)26-12-25-69-65-59-13-10-11-14-61(59)70-63(71-65)46-75(9)56-20-17-53(18-21-56)66(5,6)7/h10-11,13-16,19,22-24,41,44,50-51,53,56,62H,12,17-18,20-21,25-40,42-43,45-49H2,1-9H3,(H,69,70,71)
InChIKeyFYZVBFYUGYKRAH-UHFFFAOYSA-N
MW1231.51 g/mol
LogP10.66
Rot. Bonds38

About 2-[bis(2-methylpropyl)amino]-1-[4-[2-[[4-[[1-[2-[2-[2-[2-[2-[3-[[2-[[(4-tert-butylcyclohexyl)-methylamino]methyl]quinazolin-4-yl]amino]propyl-methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]phenyl]methoxy]-2-(2,4-dichlorophenyl)ethyl]piperazin-1-yl]ethanone

2-[bis(2-methylpropyl)amino]-1-[4-[2-[[4-[[1-[2-[2-[2-[2-[2-[3-[[2-[[(4-tert-butylcyclohexyl)-methylamino]methyl]quinazolin-4-yl]amino]propyl-methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]phenyl]methoxy]-2-(2,4-dichlorophenyl)ethyl]piperazin-1-yl]ethanone (PubChem CID 171638234) has the molecular formula C66H101Cl2N11O7 and a molecular weight of 1231.51 g/mol. Its IUPAC name is 2-[bis(2-methylpropyl)amino]-1-[4-[2-[[4-[[1-[2-[2-[2-[2-[2-[3-[[2-[[(4-tert-butylcyclohexyl)-methylamino]methyl]quinazolin-4-yl]amino]propyl-methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]phenyl]methoxy]-2-(2,4-dichlorophenyl)ethyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-[bis(2-methylpropyl)amino]-1-[4-[2-[[4-[[1-[2-[2-[2-[2-[2-[3-[[2-[[(4-tert-butylcyclohexyl)-methylamino]methyl]quinazolin-4-yl]amino]propyl-methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]phenyl]methoxy]-2-(2,4-dichlorophenyl)ethyl]piperazin-1-yl]ethanone
PubChem CID171638234
Molecular FormulaC66H101Cl2N11O7
Molecular Weight1231.51 g/mol
Exact Mass1229.73
IUPAC Name2-[bis(2-methylpropyl)amino]-1-[4-[2-[[4-[[1-[2-[2-[2-[2-[2-[3-[[2-[[(4-tert-butylcyclohexyl)-methylamino]methyl]quinazolin-4-yl]amino]propyl-methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]phenyl]methoxy]-2-(2,4-dichlorophenyl)ethyl]piperazin-1-yl]ethanone
SMILESCC(C)CN(CC(=O)N1CCN(CC(OCc2ccc(OCc3cn(CCOCCOCCOCCOCCN(C)CCCNc4nc(CN(C)C5CCC(C(C)(C)C)CC5)nc5ccccc45)nn3)cc2)c2ccc(Cl)cc2Cl)CC1)CC(C)C
InChIInChI=1S/C66H101Cl2N11O7/c1-50(2)42-77(43-51(3)4)47-64(80)78-29-27-76(28-30-78)45-62(58-24-19-54(67)41-60(58)68)86-48-52-15-22-57(23-16-52)85-49-55-44-79(73-72-55)32-34-82-36-38-84-40-39-83-37-35-81-33-31-74(8)26-12-25-69-65-59-13-10-11-14-61(59)70-63(71-65)46-75(9)56-20-17-53(18-21-56)66(5,6)7/h10-11,13-16,19,22-24,41,44,50-51,53,56,62H,12,17-18,20-21,25-40,42-43,45-49H2,1-9H3,(H,69,70,71)
InChIKeyFYZVBFYUGYKRAH-UHFFFAOYSA-N
XLogP10.66
TPSA157.17 Ų
H-Bond Donors1
H-Bond Acceptors17
Rotatable Bonds38
Heavy Atoms86
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001231.51
LogP ≤ 510.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-[bis(2-methylpropyl)amino]-1-[4-[2-[[4-[[1-[2-[2-[2-[2-[2-[3-[[2-[[(4-tert-butylcyclohexyl)-methylamino]methyl]quinazolin-4-yl]amino]propyl-methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]phenyl]methoxy]-2-(2,4-dichlorophenyl)ethyl]piperazin-1-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[bis(2-methylpropyl)amino]-1-[4-[2-[[4-[[1-[2-[2-[2-[2-[2-[3-[[2-[[(4-tert-butylcyclohexyl)-methylamino]methyl]quinazolin-4-yl]amino]propyl-methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]phenyl]methoxy]-2-(2,4-dichlorophenyl)ethyl]piperazin-1-yl]ethanone?
The IUPAC name of 2-[bis(2-methylpropyl)amino]-1-[4-[2-[[4-[[1-[2-[2-[2-[2-[2-[3-[[2-[[(4-tert-butylcyclohexyl)-methylamino]methyl]quinazolin-4-yl]amino]propyl-methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]phenyl]methoxy]-2-(2,4-dichlorophenyl)ethyl]piperazin-1-yl]ethanone (CID 171638234) is 2-[bis(2-methylpropyl)amino]-1-[4-[2-[[4-[[1-[2-[2-[2-[2-[2-[3-[[2-[[(4-tert-butylcyclohexyl)-methylamino]methyl]quinazolin-4-yl]amino]propyl-methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]phenyl]methoxy]-2-(2,4-dichlorophenyl)ethyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 2-[bis(2-methylpropyl)amino]-1-[4-[2-[[4-[[1-[2-[2-[2-[2-[2-[3-[[2-[[(4-tert-butylcyclohexyl)-methylamino]methyl]quinazolin-4-yl]amino]propyl-methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]phenyl]methoxy]-2-(2,4-dichlorophenyl)ethyl]piperazin-1-yl]ethanone?
The canonical SMILES for 2-[bis(2-methylpropyl)amino]-1-[4-[2-[[4-[[1-[2-[2-[2-[2-[2-[3-[[2-[[(4-tert-butylcyclohexyl)-methylamino]methyl]quinazolin-4-yl]amino]propyl-methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]phenyl]methoxy]-2-(2,4-dichlorophenyl)ethyl]piperazin-1-yl]ethanone is CC(C)CN(CC(=O)N1CCN(CC(OCc2ccc(OCc3cn(CCOCCOCCOCCOCCN(C)CCCNc4nc(CN(C)C5CCC(C(C)(C)C)CC5)nc5ccccc45)nn3)cc2)c2ccc(Cl)cc2Cl)CC1)CC(C)C.
What is the InChIKey of 2-[bis(2-methylpropyl)amino]-1-[4-[2-[[4-[[1-[2-[2-[2-[2-[2-[3-[[2-[[(4-tert-butylcyclohexyl)-methylamino]methyl]quinazolin-4-yl]amino]propyl-methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]phenyl]methoxy]-2-(2,4-dichlorophenyl)ethyl]piperazin-1-yl]ethanone?
The InChIKey is FYZVBFYUGYKRAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H101Cl2N11O7/c1-50(2)42-77(43-51(3)4)47-64(80)78-29-27-76(28-30-78)45-62(58-24-19-54(67)41-60(58)68)86-48-52-15-22-57(23-16-52)85-49-55-44-79(73-72-55)32-34-82-36-38-84-40-39-83-37-35-81-33-31-74(8)26-12-25-69-65-59-13-10-11-14-61(59)70-63(71-65)46-75(9)56-20-17-53(18-21-56)66(5,6)7/h10-11,13-16,19,22-24,41,44,50-51,53,56,62H,12,17-18,20-21,25-40,42-43,45-49H2,1-9H3,(H,69,70,71).
What are the key properties of 2-[bis(2-methylpropyl)amino]-1-[4-[2-[[4-[[1-[2-[2-[2-[2-[2-[3-[[2-[[(4-tert-butylcyclohexyl)-methylamino]methyl]quinazolin-4-yl]amino]propyl-methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]phenyl]methoxy]-2-(2,4-dichlorophenyl)ethyl]piperazin-1-yl]ethanone?
2-[bis(2-methylpropyl)amino]-1-[4-[2-[[4-[[1-[2-[2-[2-[2-[2-[3-[[2-[[(4-tert-butylcyclohexyl)-methylamino]methyl]quinazolin-4-yl]amino]propyl-methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]phenyl]methoxy]-2-(2,4-dichlorophenyl)ethyl]piperazin-1-yl]ethanone has a molecular weight of 1231.51 g/mol, XLogP of 10.66, 38 rotatable bonds, 1 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis(2-methylpropyl)amino]-1-[4-[2-[[4-[[1-[2-[2-[2-[2-[2-[3-[[2-[[(4-tert-butylcyclohexyl)-methylamino]methyl]quinazolin-4-yl]amino]propyl-methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]phenyl]methoxy]-2-(2,4-dichlorophenyl)ethyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 171638234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).